Ca8YPaIr4

高熵材料 HEA

MP-ID: mp-3292936 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca8YPaIr4

MP-ID

mp-3292936

Elements

Sites

Density

5.9529

g/cm³

Volume

393.16

Å³

Cell a

6.6803

Cell b

7.3448

Cell c

8.7526

α Angle

97.32

β Angle

112.43

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.04	8.0129	100.0	(0,0,1)
12.17	7.2746	13.6	(0,1,0)
14.36	6.1661	90.9	(1,0,-1)
15.28	5.7987	5.5	(0,1,-1)
17.56	5.0507	2.3	(0,1,1)
18.36	4.8318	8.9	(1,1,-1)
18.36	4.8318	8.9	(1,-1,0)
19.36	4.5853	62.3	(1,-1,-1)
21.30	4.1721	2.5	(1,0,-2)
21.30	4.1721	2.5	(1,0,1)
22.19	4.0065	5.1	(0,0,2)
23.41	3.8000	32.8	(1,1,-2)
23.41	3.8000	32.8	(1,-1,1)
23.83	3.7337	1.2	(0,1,-2)
24.47	3.6373	1.9	(0,2,0)
25.46	3.4986	6.7	(0,2,-1)
25.73	3.4618	16.4	(1,-1,-2)
26.69	3.3402	2.2	(2,0,-1)
27.81	3.2082	1.2	(1,2,-1)
27.81	3.2082	1.2	(1,-2,0)
28.31	3.1525	4.5	(0,2,1)
29.16	3.0626	8.6	(1,-2,-1)
29.43	3.0355	4.8	(2,1,-1)
30.82	2.9008	1.3	(1,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.49670

eV/atom

Energy/atom

-26.41908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4191

eV/atom

Volume/atom

28.08

Å³

c/a Ratio

1.3102

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0345

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.5681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.043%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5266

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.927

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292936

Reference Citation

The crystal structure and related material properties of Ca8YPaIr4 were obtained from the Materials Project database (MP-ID: mp-3292936, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca8YPaIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68030822
_cell_length_b   7.34478612
_cell_length_c   8.75259464
_cell_angle_alpha   97.32212514
_cell_angle_beta   112.43399967
_cell_angle_gamma   89.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8YPaIr4
_chemical_formula_sum   'Ca8 Y1 Pa1 Ir4'
_cell_volume   393.15756083
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.98083763  0.92051717  0.17568922  1.0
  Ca  Ca1  1  0.80514641  0.57948283  0.82431078  1.0
  Ca  Ca2  1  0.02322540  0.08317412  0.82487813  1.0
  Ca  Ca3  1  0.19834927  0.41682588  0.17512187  1.0
  Ca  Ca4  1  0.63602961  0.81531798  0.43847456  1.0
  Ca  Ca5  1  0.19755505  0.68468202  0.56152544  1.0
  Ca  Ca6  1  0.36420152  0.18404426  0.57096933  1.0
  Ca  Ca7  1  0.79323220  0.31595574  0.42903067  1.0
  Y  Y8  1  0.56719679  0.25000000  1.00000000  1.0
  Pa  Pa9  1  0.44308830  0.75000000  0.00000000  1.0
  Ir  Ir10  1  0.78665087  0.58131537  0.19893276  1.0
  Ir  Ir11  1  0.58771811  0.91868463  0.80106724  1.0
  Ir  Ir12  1  0.21391308  0.45274285  0.81105832  1.0
  Ir  Ir13  1  0.40285576  0.04725715  0.18894168  1.0

Get direct link